General Information of the Compound
Compound ID
CP0073699
Compound Name
4-(4-fluoropyrazol-1-yl)-1,2-oxazol-5-amine
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Synonyms
4-(4-fluoropyrazol-1-yl)-1,2-oxazol-5-amine
BDBM50321330
CHEMBL4166624
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Structure
Formula
C6H5FN4O
Molecular Weight
168.131
Canonical SMILES
Nc1oncc1-n1cc(F)cn1
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InChI
InChI=1S/C6H5FN4O/c7-4-1-9-11(3-4)5-2-10-12-6(5)8/h1-3H,8H2
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InChIKey
YCBKZPFCIBXKIG-UHFFFAOYSA-N
Physicochemical Property
logP
0.5816
Rotatable Bonds
1
Heavy Atom Count
12
Polar Areas
69.87
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
12

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 145952699
ChEMBL ID
CHEMBL4166624
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02896, Tryptophan 2,3-dioxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000518 SW48 Homo sapiens (Human)  1
1
EC50 = 77 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 77 nM
2 IC50 = 340 nM
Clinical Information about the Compound
Drug 1 ( 4-(4-fluoropyrazol-1-yl)-1,2-oxazol-5-amine )
Drug Name 4-(4-fluoropyrazol-1-yl)-1,2-oxazol-5-amine
Company Genentech
Indication
Solid tumour/cancer
Preclinical
Target(s)
Tryptophan 2,3-dioxygenase (TDO)
Inhibitor